mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-04-18 14:30:10 +02:00
169 lines
4.1 KiB
INI
169 lines
4.1 KiB
INI
[read_rl_eigv]
|
|
type: logical
|
|
doc: If |true|, read the right/left eigenvectors from ezfio
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[comp_left_eigv]
|
|
type: logical
|
|
doc: If |true|, computes also the left-eigenvector
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[three_body_h_tc]
|
|
type: logical
|
|
doc: If |true|, three-body terms are included
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[pure_three_body_h_tc]
|
|
type: logical
|
|
doc: If |true|, pure triple excitation three-body terms are included
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[double_normal_ord]
|
|
type: logical
|
|
doc: If |true|, contracted double excitation three-body terms are included
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[core_tc_op]
|
|
type: logical
|
|
doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied)
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[full_tc_h_solver]
|
|
type: logical
|
|
doc: If |true|, you diagonalize the full TC H matrix
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[thresh_it_dav]
|
|
type: Threshold
|
|
doc: Thresholds on the energy for iterative Davidson used in TC
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-5
|
|
|
|
[max_it_dav]
|
|
type: integer
|
|
doc: nb max of iteration in Davidson used in TC
|
|
interface: ezfio,provider,ocaml
|
|
default: 1000
|
|
|
|
[thresh_psi_r]
|
|
type: Threshold
|
|
doc: Thresholds on the coefficients of the right-eigenvector. Used for PT2 computation.
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.000005
|
|
|
|
[thresh_psi_r_norm]
|
|
type: logical
|
|
doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient.
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[state_following_tc]
|
|
type: logical
|
|
doc: If |true|, the states are re-ordered to match the input states
|
|
default: False
|
|
interface: ezfio,provider,ocaml
|
|
|
|
[bi_ortho]
|
|
type: logical
|
|
doc: If |true|, the MO basis is assumed to be bi-orthonormal
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[symetric_fock_tc]
|
|
type: logical
|
|
doc: If |true|, using F+F^\dagger as Fock TC
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[thresh_tcscf]
|
|
type: Threshold
|
|
doc: Threshold on the convergence of the Hartree Fock energy.
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-12
|
|
|
|
[n_it_tcscf_max]
|
|
type: Strictly_positive_int
|
|
doc: Maximum number of SCF iterations
|
|
interface: ezfio,provider,ocaml
|
|
default: 100
|
|
|
|
[selection_tc]
|
|
type: integer
|
|
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
|
|
interface: ezfio,provider,ocaml
|
|
default: 0
|
|
|
|
[j1b_pen]
|
|
type: double precision
|
|
doc: exponents of the 1-body Jastrow
|
|
interface: ezfio
|
|
size: (nuclei.nucl_num)
|
|
|
|
[j1b_coeff]
|
|
type: double precision
|
|
doc: coeff of the 1-body Jastrow
|
|
interface: ezfio
|
|
size: (nuclei.nucl_num)
|
|
|
|
[j1b_type]
|
|
type: integer
|
|
doc: type of 1-body Jastrow
|
|
interface: ezfio, provider, ocaml
|
|
default: 0
|
|
|
|
[thr_degen_tc]
|
|
type: Threshold
|
|
doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-6
|
|
|
|
[maxovl_tc]
|
|
type: logical
|
|
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[ng_fit_jast]
|
|
type: integer
|
|
doc: nb of Gaussians used to fit Jastrow fcts
|
|
interface: ezfio,provider,ocaml
|
|
default: 6
|
|
|
|
[max_dim_diis_tcscf]
|
|
type: integer
|
|
doc: Maximum size of the DIIS extrapolation procedure
|
|
interface: ezfio,provider,ocaml
|
|
default: 15
|
|
|
|
[threshold_diis_tcscf]
|
|
type: Threshold
|
|
doc: Threshold on the convergence of the DIIS error vector during a TCSCF calculation. If 0. is chosen, the square root of thresh_tcscf will be used.
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.
|
|
|
|
[level_shift_tcscf]
|
|
type: Positive_float
|
|
doc: Energy shift on the virtual MOs to improve TCSCF convergence
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.
|
|
|
|
[tcscf_algorithm]
|
|
type: character*(32)
|
|
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
|
|
interface: ezfio,provider,ocaml
|
|
default: DIIS
|
|
|
|
[im_thresh_tcscf]
|
|
type: Threshold
|
|
doc: Thresholds on the Imag part of energy
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-7
|
|
|